USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 177 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 CYS SG : rot -137:sc= -0.0149 USER MOD Set 1.2: A 16 ASN :FLIP amide:sc= 0.395 F(o=0.57,f=1.1) USER MOD Set 1.3: A 17 CYS SG : rot -150:sc= 0.858 USER MOD Set 1.4: A 30 HIS :FLIP no HD1:sc= -0.0896 F(o=0.58,f=1.1) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 171:sc=-0.00858 (180deg=-0.0953) USER MOD Single : A 26 ASN :FLIP amide:sc= -3.65! C(o=-8.1!,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 160 N TYR A 12 -4.940 -2.515 -0.611 1.00 0.36 N ATOM 161 CA TYR A 12 -3.782 -2.194 -1.428 1.00 0.21 C ATOM 162 C TYR A 12 -2.602 -3.022 -0.955 1.00 0.17 C ATOM 163 O TYR A 12 -2.156 -2.872 0.179 1.00 0.22 O ATOM 164 CB TYR A 12 -3.443 -0.708 -1.337 1.00 0.26 C ATOM 165 CG TYR A 12 -4.596 0.208 -1.663 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.136 1.050 -0.702 1.00 0.63 C ATOM 167 CD2 TYR A 12 -5.147 0.223 -2.933 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.197 1.881 -1.001 1.00 0.67 C ATOM 169 CE2 TYR A 12 -6.204 1.050 -3.241 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.708 1.908 -2.254 1.00 0.43 C ATOM 171 OH TYR A 12 -7.786 2.703 -2.570 1.00 0.52 O ATOM 0 HA TYR A 12 -4.008 -2.424 -2.469 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -3.092 -0.488 -0.329 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.618 -0.492 -2.016 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.720 1.056 0.295 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.741 -0.425 -3.695 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.620 2.511 -0.233 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -6.639 1.038 -4.230 1.00 0.78 H new ATOM 0 HH TYR A 12 -8.010 2.590 -3.517 1.00 0.52 H new ATOM 181 N VAL A 13 -2.113 -3.904 -1.809 1.00 0.18 N ATOM 182 CA VAL A 13 -1.066 -4.831 -1.415 1.00 0.20 C ATOM 183 C VAL A 13 0.265 -4.471 -2.061 1.00 0.19 C ATOM 184 O VAL A 13 0.375 -4.411 -3.287 1.00 0.29 O ATOM 185 CB VAL A 13 -1.427 -6.284 -1.797 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.435 -7.265 -1.187 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.850 -6.621 -1.373 1.00 0.43 C ATOM 0 H VAL A 13 -2.422 -3.998 -2.776 1.00 0.18 H new ATOM 0 HA VAL A 13 -0.974 -4.755 -0.332 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.369 -6.372 -2.882 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.709 -8.282 -1.469 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.567 -7.044 -1.554 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.453 -7.172 -0.101 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.079 -7.649 -1.653 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.944 -6.510 -0.293 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.547 -5.946 -1.869 1.00 0.43 H new ATOM 197 N CYS A 14 1.268 -4.212 -1.236 1.00 0.16 N ATOM 198 CA CYS A 14 2.624 -4.042 -1.730 1.00 0.22 C ATOM 199 C CYS A 14 3.213 -5.407 -2.053 1.00 0.23 C ATOM 200 O CYS A 14 3.354 -6.247 -1.167 1.00 0.21 O ATOM 201 CB CYS A 14 3.494 -3.328 -0.691 1.00 0.26 C ATOM 202 SG CYS A 14 5.267 -3.321 -1.078 1.00 0.59 S ATOM 0 H CYS A 14 1.169 -4.115 -0.225 1.00 0.16 H new ATOM 0 HA CYS A 14 2.599 -3.429 -2.631 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.151 -2.298 -0.594 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.348 -3.805 0.278 1.00 0.26 H new ATOM 0 HG CYS A 14 5.947 -3.584 -0.002 1.00 0.59 H new ATOM 207 N PRO A 15 3.578 -5.650 -3.318 1.00 0.33 N ATOM 208 CA PRO A 15 4.094 -6.952 -3.750 1.00 0.42 C ATOM 209 C PRO A 15 5.468 -7.251 -3.158 1.00 0.45 C ATOM 210 O PRO A 15 5.938 -8.389 -3.186 1.00 0.57 O ATOM 211 CB PRO A 15 4.184 -6.814 -5.271 1.00 0.53 C ATOM 212 CG PRO A 15 4.315 -5.349 -5.512 1.00 0.61 C ATOM 213 CD PRO A 15 3.521 -4.678 -4.428 1.00 0.41 C ATOM 0 HA PRO A 15 3.456 -7.773 -3.423 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.041 -7.359 -5.668 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.296 -7.217 -5.758 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.360 -5.040 -5.478 1.00 0.61 H new ATOM 0 HG3 PRO A 15 3.935 -5.080 -6.497 1.00 0.61 H new ATOM 0 HD2 PRO A 15 3.955 -3.719 -4.146 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.495 -4.484 -4.741 1.00 0.41 H new ATOM 221 N ASN A 16 6.100 -6.222 -2.616 1.00 0.42 N ATOM 222 CA ASN A 16 7.440 -6.350 -2.070 1.00 0.51 C ATOM 223 C ASN A 16 7.406 -6.738 -0.591 1.00 0.41 C ATOM 224 O ASN A 16 8.328 -7.381 -0.095 1.00 0.56 O ATOM 225 CB ASN A 16 8.210 -5.038 -2.265 1.00 0.66 C ATOM 226 CG ASN A 16 9.632 -5.100 -1.739 1.00 0.85 C ATOM 227 OD1 ASN A 16 10.547 -5.575 -2.567 1.00 1.24 O flip ATOM 228 ND2 ASN A 16 9.903 -4.723 -0.601 1.00 1.05 N flip ATOM 0 H ASN A 16 5.703 -5.285 -2.543 1.00 0.42 H new ATOM 0 HA ASN A 16 7.952 -7.148 -2.607 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.232 -4.790 -3.326 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.677 -4.232 -1.761 1.00 0.66 H new ATOM 0 HD21 ASN A 16 9.167 -4.363 0.006 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.864 -4.770 -0.264 1.00 1.05 H new ATOM 235 N CYS A 17 6.341 -6.361 0.113 1.00 0.26 N ATOM 236 CA CYS A 17 6.274 -6.618 1.551 1.00 0.29 C ATOM 237 C CYS A 17 5.061 -7.464 1.943 1.00 0.24 C ATOM 238 O CYS A 17 5.041 -8.071 3.013 1.00 0.36 O ATOM 239 CB CYS A 17 6.231 -5.299 2.318 1.00 0.45 C ATOM 240 SG CYS A 17 7.474 -4.103 1.793 1.00 0.78 S ATOM 0 H CYS A 17 5.527 -5.886 -0.278 1.00 0.26 H new ATOM 0 HA CYS A 17 7.170 -7.181 1.811 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.242 -4.855 2.201 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.365 -5.504 3.380 1.00 0.45 H new ATOM 0 HG CYS A 17 7.805 -3.351 2.800 1.00 0.78 H new ATOM 245 N GLY A 18 4.051 -7.498 1.081 1.00 0.18 N ATOM 246 CA GLY A 18 2.807 -8.167 1.422 1.00 0.22 C ATOM 247 C GLY A 18 1.933 -7.301 2.313 1.00 0.20 C ATOM 248 O GLY A 18 0.886 -7.740 2.795 1.00 0.30 O ATOM 0 H GLY A 18 4.070 -7.075 0.153 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.265 -8.415 0.510 1.00 0.22 H new ATOM 0 HA3 GLY A 18 3.026 -9.107 1.929 1.00 0.22 H new ATOM 252 N LYS A 19 2.369 -6.061 2.509 1.00 0.14 N ATOM 253 CA LYS A 19 1.691 -5.117 3.388 1.00 0.16 C ATOM 254 C LYS A 19 0.403 -4.616 2.739 1.00 0.16 C ATOM 255 O LYS A 19 0.404 -4.225 1.570 1.00 0.21 O ATOM 256 CB LYS A 19 2.619 -3.935 3.686 1.00 0.22 C ATOM 257 CG LYS A 19 2.211 -3.100 4.889 1.00 0.31 C ATOM 258 CD LYS A 19 2.604 -3.771 6.193 1.00 0.47 C ATOM 259 CE LYS A 19 2.242 -2.921 7.401 1.00 0.68 C ATOM 260 NZ LYS A 19 0.775 -2.712 7.527 1.00 1.61 N ATOM 0 H LYS A 19 3.204 -5.682 2.062 1.00 0.14 H new ATOM 0 HA LYS A 19 1.437 -5.622 4.320 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.628 -4.314 3.848 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.658 -3.290 2.808 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.681 -2.118 4.828 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.133 -2.939 4.872 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.107 -4.738 6.268 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.677 -3.963 6.193 1.00 0.47 H new ATOM 0 HE2 LYS A 19 2.617 -3.401 8.305 1.00 0.68 H new ATOM 0 HE3 LYS A 19 2.739 -1.954 7.324 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 0.566 -2.261 8.440 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 0.444 -2.100 6.754 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 0.288 -3.629 7.475 1.00 1.61 H new ATOM 274 N ILE A 20 -0.688 -4.643 3.495 1.00 0.16 N ATOM 275 CA ILE A 20 -1.983 -4.203 2.992 1.00 0.19 C ATOM 276 C ILE A 20 -2.380 -2.861 3.598 1.00 0.15 C ATOM 277 O ILE A 20 -2.396 -2.701 4.819 1.00 0.17 O ATOM 278 CB ILE A 20 -3.083 -5.242 3.289 1.00 0.29 C ATOM 279 CG1 ILE A 20 -2.704 -6.588 2.672 1.00 1.32 C ATOM 280 CG2 ILE A 20 -4.429 -4.765 2.758 1.00 1.42 C ATOM 281 CD1 ILE A 20 -3.731 -7.673 2.900 1.00 1.77 C ATOM 0 H ILE A 20 -0.701 -4.966 4.462 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.885 -4.092 1.912 1.00 0.19 H new ATOM 0 HB ILE A 20 -3.172 -5.363 4.369 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -2.558 -6.458 1.600 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -1.749 -6.911 3.086 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -5.192 -5.512 2.977 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -4.696 -3.823 3.236 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -4.364 -4.619 1.680 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -3.393 -8.598 2.433 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -3.860 -7.833 3.970 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.682 -7.372 2.461 1.00 1.77 H new ATOM 293 N PHE A 21 -2.688 -1.906 2.734 1.00 0.15 N ATOM 294 CA PHE A 21 -3.086 -0.574 3.151 1.00 0.12 C ATOM 295 C PHE A 21 -4.512 -0.310 2.711 1.00 0.13 C ATOM 296 O PHE A 21 -4.970 -0.872 1.718 1.00 0.19 O ATOM 297 CB PHE A 21 -2.153 0.480 2.562 1.00 0.18 C ATOM 298 CG PHE A 21 -0.762 0.424 3.120 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.187 -0.415 2.560 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.405 1.205 4.203 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.466 -0.472 3.072 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.870 1.151 4.716 1.00 0.50 C ATOM 303 CZ PHE A 21 1.809 0.332 4.148 1.00 0.37 C ATOM 0 H PHE A 21 -2.668 -2.035 1.722 1.00 0.15 H new ATOM 0 HA PHE A 21 -3.024 -0.514 4.238 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.108 0.351 1.481 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.571 1.469 2.748 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.078 -1.031 1.713 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.134 1.864 4.651 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.196 -1.139 2.637 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.132 1.757 5.571 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.816 0.312 4.538 1.00 0.37 H new ATOM 313 N ARG A 22 -5.214 0.519 3.461 1.00 0.13 N ATOM 314 CA ARG A 22 -6.582 0.868 3.124 1.00 0.17 C ATOM 315 C ARG A 22 -6.649 2.277 2.540 1.00 0.14 C ATOM 316 O ARG A 22 -7.622 2.646 1.880 1.00 0.24 O ATOM 317 CB ARG A 22 -7.468 0.773 4.360 1.00 0.27 C ATOM 318 CG ARG A 22 -8.945 0.754 4.032 1.00 0.39 C ATOM 319 CD ARG A 22 -9.792 0.779 5.289 1.00 0.57 C ATOM 320 NE ARG A 22 -11.220 0.766 4.990 1.00 1.38 N ATOM 321 CZ ARG A 22 -12.172 0.951 5.903 1.00 1.88 C ATOM 322 NH1 ARG A 22 -11.852 1.160 7.174 1.00 1.79 N ATOM 323 NH2 ARG A 22 -13.443 0.925 5.541 1.00 2.85 N ATOM 0 H ARG A 22 -4.860 0.963 4.308 1.00 0.13 H new ATOM 0 HA ARG A 22 -6.942 0.164 2.374 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -7.213 -0.131 4.914 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -7.258 1.618 5.016 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.192 1.613 3.408 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.179 -0.139 3.452 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.544 -0.082 5.909 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -9.552 1.670 5.870 1.00 0.57 H new ATOM 0 HE ARG A 22 -11.506 0.606 4.024 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -10.872 1.180 7.457 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -12.586 1.301 7.868 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -13.692 0.764 4.565 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -14.175 1.066 6.238 1.00 2.85 H new ATOM 337 N TRP A 23 -5.612 3.063 2.800 1.00 0.13 N ATOM 338 CA TRP A 23 -5.518 4.411 2.260 1.00 0.14 C ATOM 339 C TRP A 23 -4.456 4.449 1.172 1.00 0.12 C ATOM 340 O TRP A 23 -3.364 3.910 1.336 1.00 0.15 O ATOM 341 CB TRP A 23 -5.158 5.413 3.360 1.00 0.20 C ATOM 342 CG TRP A 23 -6.028 5.319 4.575 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.705 4.733 5.764 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.359 5.827 4.725 1.00 0.35 C ATOM 345 NE1 TRP A 23 -6.754 4.840 6.643 1.00 0.38 N ATOM 346 CE2 TRP A 23 -7.781 5.507 6.030 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.237 6.520 3.888 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.039 5.856 6.512 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.486 6.864 4.372 1.00 0.57 C ATOM 350 CH2 TRP A 23 -9.875 6.532 5.673 1.00 0.59 C ATOM 0 H TRP A 23 -4.822 2.788 3.384 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.487 4.686 1.843 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.120 5.256 3.655 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.225 6.423 2.954 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.762 4.255 5.982 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.766 4.481 7.598 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -7.946 6.782 2.882 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.343 5.600 7.516 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.173 7.399 3.733 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -10.857 6.817 6.021 1.00 0.59 H new ATOM 361 N ARG A 24 -4.785 5.078 0.058 1.00 0.16 N ATOM 362 CA ARG A 24 -3.876 5.158 -1.073 1.00 0.20 C ATOM 363 C ARG A 24 -2.715 6.106 -0.781 1.00 0.16 C ATOM 364 O ARG A 24 -1.606 5.905 -1.272 1.00 0.18 O ATOM 365 CB ARG A 24 -4.628 5.617 -2.325 1.00 0.33 C ATOM 366 CG ARG A 24 -3.806 5.535 -3.600 1.00 0.99 C ATOM 367 CD ARG A 24 -4.581 6.069 -4.794 1.00 1.17 C ATOM 368 NE ARG A 24 -5.832 5.342 -5.011 1.00 1.84 N ATOM 369 CZ ARG A 24 -6.942 5.898 -5.497 1.00 2.36 C ATOM 370 NH1 ARG A 24 -6.955 7.185 -5.832 1.00 2.35 N ATOM 371 NH2 ARG A 24 -8.038 5.169 -5.652 1.00 3.34 N ATOM 0 H ARG A 24 -5.681 5.544 -0.089 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.466 4.163 -1.247 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.525 5.008 -2.442 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -4.958 6.646 -2.182 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -2.885 6.104 -3.478 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -3.519 4.500 -3.784 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -4.799 7.126 -4.640 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -3.962 5.998 -5.688 1.00 1.17 H new ATOM 0 HE ARG A 24 -5.856 4.350 -4.776 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -6.114 7.750 -5.717 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -7.806 7.607 -6.204 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -8.033 4.181 -5.399 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -8.886 5.596 -6.024 1.00 3.34 H new ATOM 385 N VAL A 25 -2.960 7.124 0.039 1.00 0.17 N ATOM 386 CA VAL A 25 -1.951 8.147 0.304 1.00 0.20 C ATOM 387 C VAL A 25 -0.751 7.573 1.054 1.00 0.17 C ATOM 388 O VAL A 25 0.398 7.815 0.680 1.00 0.20 O ATOM 389 CB VAL A 25 -2.531 9.354 1.076 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.483 10.144 0.190 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.235 8.911 2.352 1.00 0.47 C ATOM 0 H VAL A 25 -3.843 7.263 0.530 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.614 8.502 -0.670 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.700 9.999 1.361 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.882 10.990 0.749 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.947 10.508 -0.686 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.303 9.500 -0.128 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.631 9.784 2.871 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -4.053 8.236 2.101 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.525 8.396 2.999 1.00 0.47 H new ATOM 401 N ASN A 26 -1.017 6.795 2.095 1.00 0.13 N ATOM 402 CA ASN A 26 0.048 6.157 2.852 1.00 0.14 C ATOM 403 C ASN A 26 0.621 4.979 2.069 1.00 0.11 C ATOM 404 O ASN A 26 1.776 4.601 2.248 1.00 0.14 O ATOM 405 CB ASN A 26 -0.415 5.750 4.269 1.00 0.18 C ATOM 406 CG ASN A 26 -1.657 4.874 4.329 1.00 0.26 C ATOM 407 OD1 ASN A 26 -1.733 3.856 3.495 1.00 0.73 O flip ATOM 408 ND2 ASN A 26 -2.526 5.088 5.173 1.00 0.24 N flip ATOM 0 H ASN A 26 -1.958 6.592 2.432 1.00 0.13 H new ATOM 0 HA ASN A 26 0.848 6.884 2.994 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.403 5.224 4.762 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.604 6.656 4.844 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -2.439 5.884 5.804 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -3.334 4.469 5.241 1.00 0.24 H new ATOM 415 N PHE A 27 -0.202 4.412 1.194 1.00 0.11 N ATOM 416 CA PHE A 27 0.222 3.306 0.340 1.00 0.10 C ATOM 417 C PHE A 27 1.310 3.772 -0.616 1.00 0.10 C ATOM 418 O PHE A 27 2.366 3.149 -0.722 1.00 0.12 O ATOM 419 CB PHE A 27 -0.965 2.757 -0.452 1.00 0.12 C ATOM 420 CG PHE A 27 -0.601 1.595 -1.324 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.251 0.374 -0.770 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.622 1.722 -2.699 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.069 -0.697 -1.578 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.300 0.658 -3.511 1.00 0.60 C ATOM 425 CZ PHE A 27 0.099 -0.559 -2.920 1.00 0.20 C ATOM 0 H PHE A 27 -1.171 4.701 1.056 1.00 0.11 H new ATOM 0 HA PHE A 27 0.618 2.512 0.973 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.748 2.452 0.242 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.380 3.552 -1.071 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.229 0.260 0.304 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.895 2.668 -3.143 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.297 -1.654 -1.133 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.352 0.754 -4.585 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.428 -1.379 -3.541 1.00 0.20 H new ATOM 435 N ILE A 28 1.056 4.884 -1.296 1.00 0.10 N ATOM 436 CA ILE A 28 2.030 5.454 -2.212 1.00 0.13 C ATOM 437 C ILE A 28 3.292 5.849 -1.453 1.00 0.15 C ATOM 438 O ILE A 28 4.391 5.747 -1.977 1.00 0.20 O ATOM 439 CB ILE A 28 1.461 6.676 -2.970 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.180 6.293 -3.721 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.491 7.240 -3.940 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.349 5.130 -4.680 1.00 0.22 C ATOM 0 H ILE A 28 0.183 5.407 -1.229 1.00 0.10 H new ATOM 0 HA ILE A 28 2.274 4.692 -2.952 1.00 0.13 H new ATOM 0 HB ILE A 28 1.221 7.447 -2.238 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.593 6.042 -2.995 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.175 7.160 -4.277 1.00 0.18 H new ATOM 0 HG21 ILE A 28 2.068 8.099 -4.461 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.378 7.551 -3.388 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.765 6.474 -4.665 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.602 4.922 -5.171 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.097 5.383 -5.431 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.673 4.248 -4.128 1.00 0.22 H new ATOM 454 N ARG A 29 3.123 6.273 -0.206 1.00 0.14 N ATOM 455 CA ARG A 29 4.256 6.600 0.656 1.00 0.18 C ATOM 456 C ARG A 29 5.152 5.374 0.857 1.00 0.15 C ATOM 457 O ARG A 29 6.377 5.449 0.723 1.00 0.19 O ATOM 458 CB ARG A 29 3.749 7.102 2.012 1.00 0.23 C ATOM 459 CG ARG A 29 4.859 7.464 2.994 1.00 0.35 C ATOM 460 CD ARG A 29 5.768 8.562 2.459 1.00 1.04 C ATOM 461 NE ARG A 29 6.914 8.790 3.340 1.00 1.81 N ATOM 462 CZ ARG A 29 7.999 9.488 3.002 1.00 2.64 C ATOM 463 NH1 ARG A 29 8.074 10.096 1.823 1.00 2.92 N ATOM 464 NH2 ARG A 29 9.008 9.593 3.857 1.00 3.61 N ATOM 0 H ARG A 29 2.211 6.399 0.233 1.00 0.14 H new ATOM 0 HA ARG A 29 4.843 7.384 0.177 1.00 0.18 H new ATOM 0 HB2 ARG A 29 3.120 7.978 1.852 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.118 6.334 2.460 1.00 0.23 H new ATOM 0 HG2 ARG A 29 4.416 7.788 3.936 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.454 6.576 3.210 1.00 0.35 H new ATOM 0 HD2 ARG A 29 6.121 8.290 1.464 1.00 1.04 H new ATOM 0 HD3 ARG A 29 5.200 9.486 2.354 1.00 1.04 H new ATOM 0 HE ARG A 29 6.881 8.388 4.277 1.00 1.81 H new ATOM 0 HH11 ARG A 29 7.297 10.032 1.166 1.00 2.92 H new ATOM 0 HH12 ARG A 29 8.909 10.627 1.575 1.00 2.92 H new ATOM 0 HH21 ARG A 29 8.952 9.141 4.770 1.00 3.61 H new ATOM 0 HH22 ARG A 29 9.839 10.126 3.602 1.00 3.61 H new ATOM 478 N HIS A 30 4.521 4.249 1.163 1.00 0.13 N ATOM 479 CA HIS A 30 5.224 2.994 1.409 1.00 0.15 C ATOM 480 C HIS A 30 5.824 2.431 0.116 1.00 0.19 C ATOM 481 O HIS A 30 6.903 1.837 0.124 1.00 0.29 O ATOM 482 CB HIS A 30 4.247 2.002 2.057 1.00 0.21 C ATOM 483 CG HIS A 30 4.737 0.587 2.155 1.00 0.25 C ATOM 484 ND1 HIS A 30 4.317 -0.515 1.490 1.00 0.31 N flip ATOM 485 CD2 HIS A 30 5.725 0.160 3.013 1.00 0.33 C flip ATOM 486 CE1 HIS A 30 5.038 -1.618 1.924 1.00 0.41 C flip ATOM 487 NE2 HIS A 30 5.870 -1.163 2.841 1.00 0.43 N flip ATOM 0 H HIS A 30 3.507 4.179 1.248 1.00 0.13 H new ATOM 0 HA HIS A 30 6.059 3.170 2.087 1.00 0.15 H new ATOM 0 HB2 HIS A 30 4.008 2.356 3.060 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.318 2.008 1.487 1.00 0.21 H new ATOM 0 HD2 HIS A 30 6.283 0.778 3.701 1.00 0.33 H new ATOM 0 HE1 HIS A 30 4.939 -2.638 1.582 1.00 0.41 H new ATOM 0 HE2 HIS A 30 6.537 -1.741 3.353 1.00 0.43 H new ATOM 495 N LEU A 31 5.125 2.625 -0.995 1.00 0.18 N ATOM 496 CA LEU A 31 5.614 2.174 -2.295 1.00 0.27 C ATOM 497 C LEU A 31 6.693 3.106 -2.832 1.00 0.33 C ATOM 498 O LEU A 31 7.581 2.682 -3.567 1.00 0.43 O ATOM 499 CB LEU A 31 4.464 2.063 -3.298 1.00 0.31 C ATOM 500 CG LEU A 31 3.818 0.679 -3.404 1.00 0.35 C ATOM 501 CD1 LEU A 31 4.789 -0.318 -4.018 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.357 0.193 -2.040 1.00 0.28 C ATOM 0 H LEU A 31 4.218 3.091 -1.024 1.00 0.18 H new ATOM 0 HA LEU A 31 6.055 1.186 -2.158 1.00 0.27 H new ATOM 0 HB2 LEU A 31 3.694 2.785 -3.024 1.00 0.31 H new ATOM 0 HB3 LEU A 31 4.834 2.349 -4.283 1.00 0.31 H new ATOM 0 HG LEU A 31 2.946 0.761 -4.053 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.312 -1.296 -4.085 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.072 0.017 -5.016 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.679 -0.391 -3.393 1.00 0.49 H new ATOM 0 HD21 LEU A 31 2.901 -0.792 -2.140 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.213 0.131 -1.368 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.626 0.891 -1.633 1.00 0.28 H new